Title A guide to biomolecular simulations / by Oren M. Becker and Martin Karplus

Published Dordrecht, Netherlands : Springer, ©2006

Click on the following:
Springer eBooks
Springer Chemistry and Materials Science eBooks

Copies

Description 1 online resource (ix, 220 pages) : illustrations Series Focus on structural biology ; v. 4 Focus on structural biology ; v. 4. Contents Introduction: Note to the Student -- Introduction: Note to the Instructor -- Introduction: UNIX -- Introduction: CHARMM Primer -- Introduction: CHARMM Template Files -- Molecular Visualization -- Energy and Minimization -- Minimization and Analysis -- Conformational Analysis -- Basic Molecular Dynamics in Vacuum and in Solution -- Molecular Dynamics and Analysis -- Ligand Dynamics in Myoglobin -- Normal Mode Analysis -- Free Energy Calculations -- Minimum Energy Paths and Transition States -- Multiple Copy Simultaneous Search -- Hemoglobin Cooperativity: the T-R Transition Summary Molecular dynamics simulations have become instrumental in replacing our view of proteins as relatively rigid structures with the realization that they were dynamic systems, whose internal motions play a functional role. Over the years, such simulations have become a central part of biophysics. Applications of molecular dynamics in biophysics range over many areas. They are used in the structure determination of macromolecules with x-ray and NMR data, the modelling of unknown structures from their sequence, the study of enzyme mechanisms, the estimation of ligand-binding free energies, the evaluation of the role of conformational change in protein function, and drug design for targets of known structures. The widespread application of molecular dynamics and related methodologies suggests that it would be useful to have available an introductory self-contained course by which students with a relatively limited background in chemistry, biology and computer literacy, can learn the fundamentals of the field. This Guide to Biomolecular Simulations tries to fill this need. The Guide consists of six chapters which provide the fundamentals of the field and six chapters which introduce the reader to more specialized but important applications of the methodology Analysis chemie chemistry biofysica biophysics computertechnieken computer techniques biomedische wetenschappen biomedicine levenswetenschappen life sciences computationele chemie computational chemistry Chemistry (General) Chemie (algemeen) Bibliography Includes bibliographical references and index Notes Master and use copy. Digital master created according to Benchmark for Faithful Digital Reproductions of Monographs and Serials, Version 1. Digital Library Federation, December 2002. http://purl.oclc.org/DLF/benchrepro0212 MiAaHDL Print version record digitized 2010 HathiTrust Digital Library committed to preserve pda MiAaHDL In Springer e-books Subject Molecular dynamics -- Mathematical models Biomolecules -- Mathematical models Molecular biology -- Research. Molecular biology -- Computer simulation Computational Biology Biomolecules -- Mathematical models. Molecular biology -- Research. Molecular biology -- Computer simulation. Molecular dynamics -- Mathematical models. Chimie. Science des matériaux. Biomolecules -- Mathematical models Molecular biology -- Computer simulation Molecular biology -- Research Molecular dynamics -- Mathematical models Form Electronic book Author Karplus, Martin, 1930- ISBN 9781402035876 140203587X 9781402035869 1402035861

  Permalink